data_B3O # _chem_comp.id B3O _chem_comp.name "(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-10 _chem_comp.pdbx_modified_date 2019-07-12 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 335.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B3O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6IX8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal B3O C1 C1 C 0 1 N N R -50.049 -11.456 28.406 -1.437 -1.222 1.762 C1 B3O 1 B3O C2 C2 C 0 1 N N N -49.588 -11.772 29.781 -1.737 -0.043 2.639 C2 B3O 2 B3O C3 C3 C 0 1 N N N -48.446 -12.419 29.838 -1.880 1.175 2.214 C3 B3O 3 B3O C4 C4 C 0 1 N N S -47.423 -12.213 28.760 -1.742 1.557 0.774 C4 B3O 4 B3O C5 C5 C 0 1 N N N -46.064 -12.517 29.392 -2.757 2.622 0.367 C5 B3O 5 B3O C6 C6 C 0 1 N N N -44.903 -12.074 28.546 -2.505 3.010 -1.094 C6 B3O 6 B3O C7 C7 C 0 1 N N N -45.084 -10.635 28.073 -2.642 1.782 -1.994 C7 B3O 7 B3O C8 C8 C 0 1 N N S -46.404 -10.412 27.352 -1.645 0.701 -1.562 C8 B3O 8 B3O C9 C9 C 0 1 N N R -47.541 -10.736 28.287 -1.930 0.322 -0.110 C9 B3O 9 B3O C10 C10 C 0 1 N N R -48.981 -10.446 27.731 -0.967 -0.764 0.376 C10 B3O 10 B3O C11 C11 C 0 1 N N N -49.090 -10.836 26.250 0.419 -0.193 0.484 C11 B3O 11 B3O C12 C12 C 0 1 N N N -50.013 -10.060 25.437 1.496 -0.734 -0.247 C12 B3O 12 B3O C13 C13 C 0 1 N N N -50.557 -8.883 25.899 1.311 -1.797 -1.075 C13 B3O 13 B3O C14 C14 C 0 1 N N N -49.384 -8.992 28.036 -0.999 -1.926 -0.572 C14 B3O 14 B3O C15 C15 C 0 1 Y N N -50.251 -10.514 24.030 2.847 -0.137 -0.112 C15 B3O 15 B3O C16 C16 C 0 1 Y N N -49.178 -10.774 23.170 3.450 0.484 -1.204 C16 B3O 16 B3O C17 C17 C 0 1 Y N N -49.446 -11.182 21.856 4.707 1.038 -1.072 C17 B3O 17 B3O C18 C18 C 0 1 Y N N -50.766 -11.299 21.464 5.369 0.977 0.141 C18 B3O 18 B3O C19 C19 C 0 1 Y N N -51.837 -11.042 22.304 4.775 0.361 1.228 C19 B3O 19 B3O C20 C20 C 0 1 Y N N -51.597 -10.646 23.632 3.516 -0.191 1.110 C20 B3O 20 B3O C21 C21 C 0 1 N N N -51.536 -11.103 28.418 -2.700 -2.071 1.611 C21 B3O 21 B3O C22 C22 C 0 1 N N N -46.434 -8.974 26.975 -1.806 -0.531 -2.455 C22 B3O 22 B3O N1 N1 N 0 1 N N N -50.301 -8.409 27.171 0.083 -2.368 -1.221 N1 B3O 23 B3O O1 O1 O 0 1 N N N -48.389 -11.729 25.760 0.614 0.757 1.215 O1 B3O 24 B3O O2 O2 O 0 1 N N N -48.913 -8.360 28.979 -2.055 -2.492 -0.758 O2 B3O 25 B3O H1 H1 H 0 1 N N N -49.965 -12.388 27.828 -0.654 -1.822 2.225 H1 B3O 26 B3O H2 H2 H 0 1 N N N -50.146 -11.493 30.663 -1.842 -0.220 3.699 H2 B3O 27 B3O H4 H4 H 0 1 N N N -48.245 -13.095 30.656 -2.109 1.949 2.933 H4 B3O 28 B3O H6 H6 H 0 1 N N N -47.609 -12.892 27.915 -0.738 1.945 0.607 H6 B3O 29 B3O H7 H7 H 0 1 N N N -45.987 -13.603 29.549 -3.766 2.225 0.471 H7 B3O 30 B3O H8 H8 H 0 1 N N N -46.007 -12.001 30.362 -2.642 3.499 1.005 H8 B3O 31 B3O H9 H9 H 0 1 N N N -44.826 -12.733 27.669 -3.232 3.764 -1.398 H9 B3O 32 B3O H10 H10 H 0 1 N N N -43.979 -12.143 29.139 -1.499 3.418 -1.192 H10 B3O 33 B3O H11 H11 H 0 1 N N N -44.262 -10.385 27.386 -3.656 1.390 -1.918 H11 B3O 34 B3O H12 H12 H 0 1 N N N -45.045 -9.970 28.948 -2.440 2.066 -3.026 H12 B3O 35 B3O H13 H13 H 0 1 N N N -46.456 -11.047 26.455 -0.629 1.086 -1.646 H13 B3O 36 B3O H14 H14 H 0 1 N N N -47.418 -10.107 29.181 -2.956 -0.035 -0.023 H14 B3O 37 B3O H16 H16 H 0 1 N N N -51.203 -8.313 25.248 2.151 -2.194 -1.625 H16 B3O 38 B3O H17 H17 H 0 1 N N N -48.160 -10.662 23.513 2.934 0.532 -2.152 H17 B3O 39 B3O H18 H18 H 0 1 N N N -48.642 -11.399 21.168 5.176 1.519 -1.918 H18 B3O 40 B3O H19 H19 H 0 1 N N N -50.973 -11.607 20.450 6.353 1.411 0.239 H19 B3O 41 B3O H20 H20 H 0 1 N N N -52.849 -11.145 21.942 5.297 0.317 2.173 H20 B3O 42 B3O H21 H21 H 0 1 N N N -52.409 -10.451 24.317 3.054 -0.671 1.959 H21 B3O 43 B3O H22 H22 H 0 1 N N N -52.100 -11.905 28.916 -3.433 -1.530 1.013 H22 B3O 44 B3O H23 H23 H 0 1 N N N -51.684 -10.159 28.962 -2.449 -3.010 1.116 H23 B3O 45 B3O H24 H24 H 0 1 N N N -51.894 -10.991 27.384 -3.118 -2.280 2.596 H24 B3O 46 B3O H25 H25 H 0 1 N N N -47.373 -8.753 26.446 -1.977 -0.214 -3.484 H25 B3O 47 B3O H26 H26 H 0 1 N N N -46.370 -8.356 27.883 -0.901 -1.136 -2.406 H26 B3O 48 B3O H27 H27 H 0 1 N N N -45.581 -8.750 26.317 -2.656 -1.121 -2.110 H27 B3O 49 B3O H15 H15 H 0 1 N N N -50.803 -7.603 27.486 -0.010 -3.125 -1.821 H15 B3O 50 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal B3O C18 C17 DOUB Y N 1 B3O C18 C19 SING Y N 2 B3O C17 C16 SING Y N 3 B3O C19 C20 DOUB Y N 4 B3O C16 C15 DOUB Y N 5 B3O C20 C15 SING Y N 6 B3O C15 C12 SING N N 7 B3O C12 C13 DOUB N N 8 B3O C12 C11 SING N N 9 B3O O1 C11 DOUB N N 10 B3O C13 N1 SING N N 11 B3O C11 C10 SING N N 12 B3O C22 C8 SING N N 13 B3O N1 C14 SING N N 14 B3O C8 C7 SING N N 15 B3O C8 C9 SING N N 16 B3O C10 C14 SING N N 17 B3O C10 C9 SING N N 18 B3O C10 C1 SING N N 19 B3O C14 O2 DOUB N N 20 B3O C7 C6 SING N N 21 B3O C9 C4 SING N N 22 B3O C1 C21 SING N N 23 B3O C1 C2 SING N N 24 B3O C6 C5 SING N N 25 B3O C4 C5 SING N N 26 B3O C4 C3 SING N N 27 B3O C2 C3 DOUB N N 28 B3O C1 H1 SING N N 29 B3O C2 H2 SING N N 30 B3O C3 H4 SING N N 31 B3O C4 H6 SING N N 32 B3O C5 H7 SING N N 33 B3O C5 H8 SING N N 34 B3O C6 H9 SING N N 35 B3O C6 H10 SING N N 36 B3O C7 H11 SING N N 37 B3O C7 H12 SING N N 38 B3O C8 H13 SING N N 39 B3O C9 H14 SING N N 40 B3O C13 H16 SING N N 41 B3O C16 H17 SING N N 42 B3O C17 H18 SING N N 43 B3O C18 H19 SING N N 44 B3O C19 H20 SING N N 45 B3O C20 H21 SING N N 46 B3O C21 H22 SING N N 47 B3O C21 H23 SING N N 48 B3O C21 H24 SING N N 49 B3O C22 H25 SING N N 50 B3O C22 H26 SING N N 51 B3O C22 H27 SING N N 52 B3O N1 H15 SING N N 53 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor B3O SMILES ACDLabs 12.01 "C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C" B3O InChI InChI 1.03 "InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1" B3O InChIKey InChI 1.03 BELTVPCRHYWOEN-HPLJPIIASA-N B3O SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCC[C@H]2C=C[C@@H](C)[C@]3([C@H]12)C(=O)NC=C(C3=O)c4ccccc4" B3O SMILES CACTVS 3.385 "C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O)NC=C(C3=O)c4ccccc4" B3O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCC[C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C)C(=O)C(=CNC3=O)c4ccccc4" B3O SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCC2C1C3(C(C=C2)C)C(=O)C(=CNC3=O)c4ccccc4" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier B3O "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione" B3O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},4'~{S},4'~{a}~{R},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B3O "Create component" 2019-01-10 PDBJ B3O "Initial release" 2019-07-17 RCSB ##